[[2-(2-methylphenyl)phenyl]methylamino] 2,2,2-trifluoroacetate

C16H14F3NO2 — CID 87703939

IUPAC[[2-(2-methylphenyl)phenyl]methylamino] 2,2,2-trifluoroacetate
SMILESCc1ccccc1-c1ccccc1CNOC(=O)C(F)(F)F
InChIInChI=1S/C16H14F3NO2/c1-11-6-2-4-8-13(11)14-9-5-3-7-12(14)10-20-22-15(21)16(17,18)19/h2-9,20H,10H2,1H3
InChIKeyCLFLKPMETUPMEQ-UHFFFAOYSA-N
MW309.29 g/mol
LogP3.77
Rot. Bonds4

About [[2-(2-methylphenyl)phenyl]methylamino] 2,2,2-trifluoroacetate

[[2-(2-methylphenyl)phenyl]methylamino] 2,2,2-trifluoroacetate (PubChem CID 87703939) has the molecular formula C16H14F3NO2 and a molecular weight of 309.29 g/mol. Its IUPAC name is [[2-(2-methylphenyl)phenyl]methylamino] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[[2-(2-methylphenyl)phenyl]methylamino] 2,2,2-trifluoroacetate
PubChem CID87703939
Molecular FormulaC16H14F3NO2
Molecular Weight309.29 g/mol
Exact Mass309.10
IUPAC Name[[2-(2-methylphenyl)phenyl]methylamino] 2,2,2-trifluoroacetate
SMILESCc1ccccc1-c1ccccc1CNOC(=O)C(F)(F)F
InChIInChI=1S/C16H14F3NO2/c1-11-6-2-4-8-13(11)14-9-5-3-7-12(14)10-20-22-15(21)16(17,18)19/h2-9,20H,10H2,1H3
InChIKeyCLFLKPMETUPMEQ-UHFFFAOYSA-N
XLogP3.77
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.29
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[2-(2-methylphenyl)phenyl]methylamino] 2,2,2-trifluoroacetate?
The IUPAC name of [[2-(2-methylphenyl)phenyl]methylamino] 2,2,2-trifluoroacetate (CID 87703939) is [[2-(2-methylphenyl)phenyl]methylamino] 2,2,2-trifluoroacetate.
What is the SMILES notation for [[2-(2-methylphenyl)phenyl]methylamino] 2,2,2-trifluoroacetate?
The canonical SMILES for [[2-(2-methylphenyl)phenyl]methylamino] 2,2,2-trifluoroacetate is Cc1ccccc1-c1ccccc1CNOC(=O)C(F)(F)F.
What is the InChIKey of [[2-(2-methylphenyl)phenyl]methylamino] 2,2,2-trifluoroacetate?
The InChIKey is CLFLKPMETUPMEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NO2/c1-11-6-2-4-8-13(11)14-9-5-3-7-12(14)10-20-22-15(21)16(17,18)19/h2-9,20H,10H2,1H3.
What are the key properties of [[2-(2-methylphenyl)phenyl]methylamino] 2,2,2-trifluoroacetate?
[[2-(2-methylphenyl)phenyl]methylamino] 2,2,2-trifluoroacetate has a molecular weight of 309.29 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-(2-methylphenyl)phenyl]methylamino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87703939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).